element(s): ['Cr', 'O'] AFLOW prototype label: A8B21_aP29_2_4i_a10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.524', '2.2459088', '1.2143917', '105.3724', '78.2249', '90.5493', '0.34771203', '0.4315449', '0.64443347', '0.79401386', '0.60331256', '0.83357502', '0.84756171', '0.24731401', '0.62432598', '0.22788938', '0.97265368', '0.76480033', '0.30248703', '0.43627223', '0.94570024', '0.92440593', '0.45366196', '0.28667707', '0.62892952', '0.31904978', '0.57042014', '0.88571364', '0.68910355', '0.41016444', '0.19399732', '0.26440665', '0.11701157', '0.41048032', '0.44372087', '0.34125765', '0.88369368', '0.10908053', '0.45362061', '0.53864988', '0.092205802', '0.2096614', '0.68572317', '0.91233448', '0.28464927', '0.77094659', '0.24264771', '0.86361606'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.34771203 0.4315449 0.64443347] [0.79401386 0.60331256 0.83357502] [0.84756171 0.24731401 0.62432598] [0.22788938 0.97265368 0.76480033] [0. 0. 0. ] [0.30248703 0.43627223 0.94570024] [0.92440593 0.45366196 0.28667707] [0.62892952 0.31904978 0.57042014] [0.88571364 0.68910355 0.41016444] [0.19399732 0.26440665 0.11701157] [0.41048032 0.44372087 0.34125765] [0.88369368 0.10908053 0.45362061] [0.53864988 0.0922058 0.2096614 ] [0.68572317 0.91233448 0.28464927] [0.77094659 0.24264771 0.86361606]] spacegroup = 2 cell = [[5.524, 0, 0], [-0.11893949578463, 12.405829853595, 0], [1.3689670039959, -1.7652713704027, 6.3254276709806]] ========================================= Step Time Energy fmax BFGS: 0 17:05:55 -817.662939 7.1150 BFGS: 1 17:05:55 -820.453822 3.8541 BFGS: 2 17:05:55 -821.745987 2.1959 BFGS: 3 17:05:55 -822.242893 2.0635 BFGS: 4 17:05:55 -822.378730 1.9655 BFGS: 5 17:05:55 -822.412737 1.9022 BFGS: 6 17:05:55 -822.403021 1.8577 BFGS: 7 17:05:55 -822.367834 1.8245 BFGS: 8 17:05:55 -822.315424 1.7979 BFGS: 9 17:05:55 -822.250790 1.8696 BFGS: 10 17:05:55 -822.166579 1.7516 BFGS: 11 17:05:55 -822.088670 1.7341 BFGS: 12 17:05:55 -822.003512 1.7169 BFGS: 13 17:05:55 -821.910859 1.7000 BFGS: 14 17:05:55 -821.813303 1.6833 BFGS: 15 17:05:55 -821.710748 1.6667 BFGS: 16 17:05:55 -821.604850 1.6501 BFGS: 17 17:05:55 -821.495302 1.6316 BFGS: 18 17:05:55 -821.382948 1.7079 BFGS: 19 17:05:55 -821.262319 1.5966 BFGS: 20 17:05:55 -821.151826 1.5824 BFGS: 21 17:05:55 -821.036070 1.5669 BFGS: 22 17:05:55 -820.916845 1.5510 BFGS: 23 17:05:55 -820.791938 1.5350 BFGS: 24 17:05:55 -820.667717 1.5190 BFGS: 25 17:05:55 -820.541192 1.5031 BFGS: 26 17:05:55 -820.413438 1.4873 BFGS: 27 17:05:55 -820.284647 1.4716 BFGS: 28 17:05:55 -820.154859 1.4560 BFGS: 29 17:05:55 -820.023624 1.4407 BFGS: 30 17:05:55 -819.891078 1.4255 BFGS: 31 17:05:55 -819.757174 1.4104 BFGS: 32 17:05:55 -819.623345 1.3956 BFGS: 33 17:05:55 -819.488790 1.3809 BFGS: 34 17:05:55 -819.353352 1.3663 BFGS: 35 17:05:55 -819.217244 1.3520 BFGS: 36 17:05:55 -819.080143 1.3378 BFGS: 37 17:05:55 -818.942839 1.3238 BFGS: 38 17:05:55 -818.805035 1.3099 BFGS: 39 17:05:55 -818.666220 1.2962 BFGS: 40 17:05:55 -818.526917 1.2826 BFGS: 41 17:05:55 -818.387162 1.2692 BFGS: 42 17:05:55 -818.247309 1.2559 BFGS: 43 17:05:55 -818.106927 1.2427 BFGS: 44 17:05:55 -817.966553 1.2296 BFGS: 45 17:05:55 -817.825617 1.2167 BFGS: 46 17:05:55 -817.684555 1.2038 BFGS: 47 17:05:55 -817.542622 1.1911 BFGS: 48 17:05:55 -817.400602 1.1784 BFGS: 49 17:05:55 -817.258726 1.1658 BFGS: 50 17:05:55 -817.116482 1.1533 BFGS: 51 17:05:55 -816.973910 1.1408 BFGS: 52 17:05:55 -816.831676 1.1283 BFGS: 53 17:05:55 -816.688226 1.1159 BFGS: 54 17:05:55 -816.544879 1.1036 BFGS: 55 17:05:55 -816.401784 1.0913 BFGS: 56 17:05:55 -816.258730 1.0790 BFGS: 57 17:05:56 -816.115956 1.0667 BFGS: 58 17:05:56 -815.972814 1.0544 BFGS: 59 17:05:56 -815.829661 1.0421 BFGS: 60 17:05:56 -815.686535 1.0297 BFGS: 61 17:05:56 -815.543130 1.0174 BFGS: 62 17:05:56 -815.399373 1.0050 BFGS: 63 17:05:56 -815.256218 0.9926 BFGS: 64 17:05:56 -815.113317 0.9801 BFGS: 65 17:05:56 -814.970282 0.9676 BFGS: 66 17:05:56 -814.827677 0.9549 BFGS: 67 17:05:56 -814.685073 0.9423 BFGS: 68 17:05:56 -814.543044 0.9295 BFGS: 69 17:05:56 -814.401112 0.9167 BFGS: 70 17:05:56 -814.259465 0.9038 BFGS: 71 17:05:56 -814.118061 0.8908 BFGS: 72 17:05:56 -813.976882 0.8777 BFGS: 73 17:05:56 -813.836428 0.8645 BFGS: 74 17:05:56 -813.695865 0.8512 BFGS: 75 17:05:56 -813.555943 0.8378 BFGS: 76 17:05:56 -813.416450 0.8243 BFGS: 77 17:05:56 -813.276893 0.8107 BFGS: 78 17:05:56 -813.138033 0.7828 BFGS: 79 17:05:56 -813.002352 0.7695 BFGS: 80 17:05:56 -812.866341 0.7558 BFGS: 81 17:05:56 -812.731206 0.7419 BFGS: 82 17:05:56 -812.596212 0.7279 BFGS: 83 17:05:56 -812.461627 0.7138 BFGS: 84 17:05:56 -812.327086 0.6995 BFGS: 85 17:05:56 -812.193788 0.6851 BFGS: 86 17:05:56 -812.061218 0.6705 BFGS: 87 17:05:56 -811.929183 0.6558 BFGS: 88 17:05:56 -811.797523 0.6411 BFGS: 89 17:05:56 -811.666369 0.6262 BFGS: 90 17:05:56 -811.535841 0.6192 BFGS: 91 17:05:56 -811.406087 0.6304 BFGS: 92 17:05:56 -811.277187 0.6414 BFGS: 93 17:05:56 -811.148178 0.6521 BFGS: 94 17:05:56 -811.020398 0.6625 BFGS: 95 17:05:56 -810.893275 0.6726 BFGS: 96 17:05:56 -810.766832 0.6825 BFGS: 97 17:05:56 -810.640450 0.6919 BFGS: 98 17:05:56 -810.515349 0.7011 BFGS: 99 17:05:56 -810.391246 0.7099 BFGS: 100 17:05:56 -810.267926 0.7184 BFGS: 101 17:05:56 -810.145543 0.7266 BFGS: 102 17:05:56 -810.023879 0.7344 BFGS: 103 17:05:56 -809.903586 0.7418 BFGS: 104 17:05:56 -809.784062 0.7488 BFGS: 105 17:05:56 -809.665856 0.7555 BFGS: 106 17:05:56 -809.547865 0.7617 BFGS: 107 17:05:56 -809.431809 0.7675 BFGS: 108 17:05:56 -809.317287 0.7730 BFGS: 109 17:05:56 -809.204140 0.7781 BFGS: 110 17:05:56 -809.092604 0.7828 BFGS: 111 17:05:56 -808.982123 0.7870 BFGS: 112 17:05:56 -808.873939 0.7909 BFGS: 113 17:05:56 -808.767131 0.7942 BFGS: 114 17:05:56 -808.662822 0.7972 BFGS: 115 17:05:56 -808.560778 0.7997 BFGS: 116 17:05:56 -808.460907 0.8018 BFGS: 117 17:05:56 -808.363589 0.8033 BFGS: 118 17:05:56 -808.268981 0.8044 BFGS: 119 17:05:56 -808.177158 0.8050 BFGS: 120 17:05:56 -808.088465 0.8050 BFGS: 121 17:05:56 -808.002789 0.8044 BFGS: 122 17:05:56 -807.920826 0.8032 BFGS: 123 17:05:56 -807.842556 0.8191 BFGS: 124 17:05:56 -807.776071 0.8149 BFGS: 125 17:05:56 -807.712767 0.8105 BFGS: 126 17:05:56 -807.654114 0.8054 BFGS: 127 17:05:56 -807.599562 0.7995 BFGS: 128 17:05:56 -807.550627 0.7926 BFGS: 129 17:05:56 -807.507097 0.7846 BFGS: 130 17:05:56 -807.468667 0.7756 BFGS: 131 17:05:56 -807.437080 0.7653 BFGS: 132 17:05:56 -807.411909 0.7537 BFGS: 133 17:05:56 -807.393977 0.7408 BFGS: 134 17:05:56 -807.383505 0.7263 BFGS: 135 17:05:56 -807.378223 0.7101 BFGS: 136 17:05:56 -807.383317 0.6932 BFGS: 137 17:05:56 -807.395665 0.6757 BFGS: 138 17:05:56 -807.414587 0.6575 BFGS: 139 17:05:56 -807.440246 0.6389 BFGS: 140 17:05:56 -807.471714 0.6197 BFGS: 141 17:05:56 -807.508674 0.6000 BFGS: 142 17:05:56 -807.549937 0.5799 BFGS: 143 17:05:56 -807.595808 0.5595 BFGS: 144 17:05:56 -807.644784 0.5387 BFGS: 145 17:05:56 -807.696833 0.5177 BFGS: 146 17:05:56 -807.751860 0.4964 BFGS: 147 17:05:56 -807.809332 0.4750 BFGS: 148 17:05:56 -807.868236 0.4533 BFGS: 149 17:05:56 -807.928841 0.4316 BFGS: 150 17:05:56 -807.990587 0.4099 BFGS: 151 17:05:56 -808.052919 0.3882 BFGS: 152 17:05:56 -808.115970 0.3665 BFGS: 153 17:05:56 -808.178926 0.3449 BFGS: 154 17:05:56 -808.241723 0.3236 BFGS: 155 17:05:56 -808.304512 0.3025 BFGS: 156 17:05:56 -808.366386 0.2817 BFGS: 157 17:05:56 -808.427339 0.2613 BFGS: 158 17:05:56 -808.487433 0.2414 BFGS: 159 17:05:56 -808.545683 0.2222 BFGS: 160 17:05:56 -808.602934 0.2038 BFGS: 161 17:05:56 -808.657974 0.1864 BFGS: 162 17:05:56 -808.711085 0.1840 BFGS: 163 17:05:56 -808.762213 0.1881 BFGS: 164 17:05:56 -808.810693 0.1846 BFGS: 165 17:05:56 -808.863959 0.1961 BFGS: 166 17:05:56 -808.907339 0.1985 BFGS: 167 17:05:56 -808.948511 0.2008 BFGS: 168 17:05:57 -808.987151 0.2027 BFGS: 169 17:05:57 -809.022970 0.2040 BFGS: 170 17:05:57 -809.055740 0.2050 BFGS: 171 17:05:57 -809.086136 0.2054 BFGS: 172 17:05:57 -809.113338 0.2055 BFGS: 173 17:05:57 -809.138145 0.2147 BFGS: 174 17:05:57 -809.160652 0.2246 BFGS: 175 17:05:57 -809.180784 0.2352 BFGS: 176 17:05:57 -809.204618 0.2456 BFGS: 177 17:05:57 -809.225493 0.2566 BFGS: 178 17:05:57 -809.232671 0.2707 BFGS: 179 17:05:57 -809.245217 0.2841 BFGS: 180 17:05:57 -809.257705 0.2975 BFGS: 181 17:05:57 -809.270511 0.3108 BFGS: 182 17:05:57 -809.282619 0.3240 BFGS: 183 17:05:57 -809.294921 0.3370 BFGS: 184 17:05:57 -809.307285 0.3496 BFGS: 185 17:05:57 -809.319946 0.3619 BFGS: 186 17:05:57 -809.332616 0.3735 BFGS: 187 17:05:57 -809.345381 0.3843 BFGS: 188 17:05:57 -809.358243 0.3941 BFGS: 189 17:05:57 -809.370952 0.4026 BFGS: 190 17:05:57 -809.384078 0.4097 BFGS: 191 17:05:57 -809.397703 0.4149 BFGS: 192 17:05:57 -809.410737 0.4181 BFGS: 193 17:05:57 -809.424023 0.4188 BFGS: 194 17:05:57 -809.437432 0.4165 BFGS: 195 17:05:57 -809.451014 0.4107 BFGS: 196 17:05:57 -809.463996 0.4006 BFGS: 197 17:05:57 -809.476799 0.3848 BFGS: 198 17:05:57 -809.488956 0.3615 BFGS: 199 17:05:57 -809.498997 0.3482 BFGS: 200 17:05:57 -809.505297 0.3404 BFGS: 201 17:05:57 -809.501389 0.3627 BFGS: 202 17:05:57 -809.482912 0.3941 BFGS: 203 17:05:57 -809.466137 0.3958 BFGS: 204 17:05:57 -809.454842 0.3740 BFGS: 205 17:05:57 -809.446736 0.3402 BFGS: 206 17:05:57 -809.440074 0.2990 BFGS: 207 17:05:57 -809.426092 0.2697 BFGS: 208 17:05:57 -809.412730 0.2845 BFGS: 209 17:05:57 -809.398510 0.2957 BFGS: 210 17:05:57 -809.391953 0.2986 BFGS: 211 17:05:57 -809.375808 0.3029 BFGS: 212 17:05:57 -809.358216 0.2970 BFGS: 213 17:05:57 -809.346044 0.2794 BFGS: 214 17:05:57 -809.330802 0.2577 BFGS: 215 17:05:57 -809.313085 0.2250 BFGS: 216 17:05:57 -809.293404 0.2083 BFGS: 217 17:05:57 -809.272757 0.2452 BFGS: 218 17:05:57 -809.257933 0.2663 BFGS: 219 17:05:57 -809.265128 0.2573 BFGS: 220 17:05:57 -809.304727 0.2156 BFGS: 221 17:05:57 -809.353533 0.2085 BFGS: 222 17:05:57 -809.388843 0.1421 BFGS: 223 17:05:57 -809.402686 0.1090 BFGS: 224 17:05:57 -809.398882 0.0974 BFGS: 225 17:05:57 -809.383094 0.1169 BFGS: 226 17:05:57 -809.365982 0.1370 BFGS: 227 17:05:57 -809.350283 0.1499 BFGS: 228 17:05:57 -809.327220 0.1657 BFGS: 229 17:05:57 -809.330263 0.1456 BFGS: 230 17:05:57 -809.350362 0.1292 BFGS: 231 17:05:57 -809.376292 0.1104 BFGS: 232 17:05:57 -809.401262 0.0916 BFGS: 233 17:05:57 -809.422547 0.0769 BFGS: 234 17:05:57 -809.437414 0.0749 BFGS: 235 17:05:57 -809.442582 0.0840 BFGS: 236 17:05:57 -809.428814 0.0951 BFGS: 237 17:05:57 -809.428273 0.0945 BFGS: 238 17:05:57 -809.431398 0.0842 BFGS: 239 17:05:57 -809.442058 0.0863 BFGS: 240 17:05:57 -809.469747 0.1036 BFGS: 241 17:05:57 -809.480812 0.0993 BFGS: 242 17:05:57 -809.527311 0.1227 BFGS: 243 17:05:57 -809.516336 0.0902 BFGS: 244 17:05:57 -809.513863 0.0617 BFGS: 245 17:05:57 -809.517589 0.0471 BFGS: 246 17:05:57 -809.526291 0.0594 BFGS: 247 17:05:57 -809.535632 0.0569 BFGS: 248 17:05:57 -809.541862 0.0457 BFGS: 249 17:05:57 -809.546909 0.0355 BFGS: 250 17:05:57 -809.550844 0.0815 BFGS: 251 17:05:57 -809.539057 0.0570 BFGS: 252 17:05:57 -809.543014 0.0435 BFGS: 253 17:05:57 -809.550882 0.0387 BFGS: 254 17:05:57 -809.555884 0.0468 BFGS: 255 17:05:57 -809.563194 0.0476 BFGS: 256 17:05:57 -809.567068 0.0438 BFGS: 257 17:05:57 -809.567363 0.0352 BFGS: 258 17:05:57 -809.564816 0.0234 BFGS: 259 17:05:57 -809.561914 0.0215 BFGS: 260 17:05:57 -809.559571 0.0187 BFGS: 261 17:05:57 -809.558268 0.0191 BFGS: 262 17:05:58 -809.558009 0.0188 BFGS: 263 17:05:58 -809.557672 0.0766 BFGS: 264 17:05:58 -809.543174 0.0792 BFGS: 265 17:05:58 -809.555306 0.0164 BFGS: 266 17:05:58 -809.556154 0.0168 BFGS: 267 17:05:58 -809.556538 0.0788 BFGS: 268 17:05:58 -809.555349 0.0165 BFGS: 269 17:05:58 -809.555073 0.0166 BFGS: 270 17:05:58 -809.552929 0.0844 BFGS: 271 17:05:58 -809.547267 0.0245 BFGS: 272 17:05:58 -809.549756 0.0165 BFGS: 273 17:05:58 -809.550513 0.0163 BFGS: 274 17:05:58 -809.550315 0.0162 BFGS: 275 17:05:58 -809.548490 0.0160 BFGS: 276 17:05:58 -809.546348 0.0158 BFGS: 277 17:05:58 -809.544048 0.0841 BFGS: 278 17:05:58 -809.537189 0.0197 BFGS: 279 17:05:58 -809.538112 0.0153 BFGS: 280 17:05:58 -809.539141 0.0144 BFGS: 281 17:05:58 -809.539475 0.0854 BFGS: 282 17:05:58 -809.533981 0.0391 BFGS: 283 17:05:58 -809.537449 0.0138 BFGS: 284 17:05:58 -809.537597 0.0853 BFGS: 285 17:05:58 -809.535977 0.0171 BFGS: 286 17:05:58 -809.536366 0.0122 BFGS: 287 17:05:58 -809.536280 0.0123 BFGS: 288 17:05:58 -809.535608 0.0134 BFGS: 289 17:05:58 -809.534185 0.0867 BFGS: 290 17:05:58 -809.525922 0.0407 BFGS: 291 17:05:58 -809.532186 0.0168 BFGS: 292 17:05:58 -809.532741 0.0145 BFGS: 293 17:05:58 -809.532872 0.0138 BFGS: 294 17:05:58 -809.532596 0.0130 BFGS: 295 17:05:58 -809.531950 0.0133 BFGS: 296 17:05:58 -809.531362 0.0135 BFGS: 297 17:05:58 -809.530839 0.0135 BFGS: 298 17:05:58 -809.530579 0.0135 BFGS: 299 17:05:58 -809.530477 0.0135 BFGS: 300 17:05:58 -809.530563 0.0138 BFGS: 301 17:05:58 -809.530875 0.0142 BFGS: 302 17:05:58 -809.531312 0.0150 BFGS: 303 17:05:58 -809.531604 0.0182 BFGS: 304 17:05:58 -809.531743 0.0189 BFGS: 305 17:05:58 -809.531973 0.0835 BFGS: 306 17:05:58 -809.529719 0.0206 BFGS: 307 17:05:58 -809.529867 0.0148 BFGS: 308 17:05:58 -809.529915 0.0136 BFGS: 309 17:05:58 -809.529976 0.0130 BFGS: 310 17:05:58 -809.530466 0.0126 BFGS: 311 17:05:58 -809.531319 0.0828 BFGS: 312 17:05:58 -809.529880 0.0109 BFGS: 313 17:05:58 -809.529846 0.0817 BFGS: 314 17:05:58 -809.524819 0.0838 BFGS: 315 17:05:58 -809.529320 0.0114 BFGS: 316 17:05:58 -809.529399 0.0810 BFGS: 317 17:05:58 -809.529313 0.0104 BFGS: 318 17:05:58 -809.529255 0.0104 BFGS: 319 17:05:58 -809.528985 0.0105 BFGS: 320 17:05:58 -809.528855 0.0106 BFGS: 321 17:05:58 -809.528662 0.0107 BFGS: 322 17:05:58 -809.528436 0.0113 BFGS: 323 17:05:58 -809.528108 0.0107 BFGS: 324 17:05:58 -809.527778 0.0106 BFGS: 325 17:05:58 -809.527521 0.0104 BFGS: 326 17:05:58 -809.527293 0.0103 BFGS: 327 17:05:58 -809.526978 0.0113 BFGS: 328 17:05:58 -809.526478 0.0128 BFGS: 329 17:05:58 -809.525669 0.0125 BFGS: 330 17:05:58 -809.524449 0.0133 BFGS: 331 17:05:58 -809.522855 0.0132 BFGS: 332 17:05:58 -809.521844 0.0104 BFGS: 333 17:05:58 -809.521534 0.0108 BFGS: 334 17:05:58 -809.521468 0.0108 BFGS: 335 17:05:58 -809.521364 0.0107 BFGS: 336 17:05:58 -809.521117 0.0105 BFGS: 337 17:05:58 -809.520725 0.0102 BFGS: 338 17:05:58 -809.520295 0.0814 BFGS: 339 17:05:58 -809.517769 0.0311 BFGS: 340 17:05:58 -809.518902 0.0094 BFGS: 341 17:05:58 -809.519237 0.0100 BFGS: 342 17:05:58 -809.519203 0.0815 BFGS: 343 17:05:58 -809.513113 0.1514 BFGS: 344 17:05:58 -809.519121 0.0138 BFGS: 345 17:05:58 -809.519203 0.0091 BFGS: 346 17:05:58 -809.519156 0.0810 BFGS: 347 17:05:58 -809.519149 0.0809 BFGS: 348 17:05:58 -809.519140 0.0097 BFGS: 349 17:05:58 -809.519166 0.0098 BFGS: 350 17:05:58 -809.519168 0.0098 BFGS: 351 17:05:58 -809.519166 0.0099 BFGS: 352 17:05:58 -809.519175 0.0099 BFGS: 353 17:05:58 -809.519181 0.0099 BFGS: 354 17:05:58 -809.519187 0.0098 BFGS: 355 17:05:58 -809.519168 0.0097 BFGS: 356 17:05:58 -809.519140 0.0095 BFGS: 357 17:05:58 -809.519104 0.0096 BFGS: 358 17:05:58 -809.519062 0.0097 BFGS: 359 17:05:58 -809.519056 0.0099 BFGS: 360 17:05:58 -809.519046 0.0100 BFGS: 361 17:05:59 -809.519036 0.0102 BFGS: 362 17:05:59 -809.519025 0.0106 BFGS: 363 17:05:59 -809.519003 0.0110 BFGS: 364 17:05:59 -809.518969 0.0112 BFGS: 365 17:05:59 -809.518974 0.0111 BFGS: 366 17:05:59 -809.518974 0.0110 BFGS: 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17:09:10 -809.421644 0.0000 BFGS: 9976 17:09:10 -809.421644 0.0000 BFGS: 9977 17:09:10 -809.421644 0.0000 BFGS: 9978 17:09:10 -809.421645 0.0000 BFGS: 9979 17:09:10 -809.421644 0.0000 BFGS: 9980 17:09:10 -809.421644 0.0000 BFGS: 9981 17:09:10 -809.421644 0.0000 BFGS: 9982 17:09:10 -809.421643 0.0000 BFGS: 9983 17:09:10 -809.421643 0.0000 BFGS: 9984 17:09:10 -809.421645 0.0000 BFGS: 9985 17:09:10 -809.421643 0.0000 BFGS: 9986 17:09:10 -809.421646 0.0000 BFGS: 9987 17:09:10 -809.421644 0.0000 BFGS: 9988 17:09:10 -809.421638 0.0719 BFGS: 9989 17:09:10 -809.421645 0.0000 BFGS: 9990 17:09:10 -809.421643 0.0000 BFGS: 9991 17:09:10 -809.421646 0.0000 BFGS: 9992 17:09:10 -809.421639 0.0719 BFGS: 9993 17:09:10 -809.421646 0.0000 BFGS: 9994 17:09:10 -809.421642 0.0000 BFGS: 9995 17:09:10 -809.421646 0.0000 BFGS: 9996 17:09:10 -809.421643 0.0000 BFGS: 9997 17:09:10 -809.421645 0.0000 BFGS: 9998 17:09:10 -809.421644 0.0000 BFGS: 9999 17:09:10 -809.421643 0.0000 BFGS: 10000 17:09:10 -809.421644 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.687717158832798e-07 eV/Angstrom Maximum stress component: 1.3206635411297568e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.79404068e-01 4.15117724e-01 7.12321969e-01] [6.20595932e-01 5.84882276e-01 2.87678031e-01] [8.45172764e-01 5.67130246e-01 8.31118183e-01] [1.54827236e-01 4.32869754e-01 1.68881817e-01] [9.75335677e-01 2.84688107e-01 4.65446362e-01] [2.46643227e-02 7.15311893e-01 5.34553638e-01] [2.00037868e-01 9.05008847e-01 8.44426401e-01] [7.99962132e-01 9.49911531e-02 1.55573599e-01] [0.00000000e+00 1.00000000e+00 1.10139000e-16] [2.75070611e-01 3.88884254e-01 9.28872125e-01] [7.24929389e-01 6.11115746e-01 7.11278748e-02] [8.80292541e-01 4.92915482e-01 2.16058696e-01] [1.19707459e-01 5.07084518e-01 7.83941304e-01] [6.70256831e-01 3.42607669e-01 5.76446553e-01] [3.29743169e-01 6.57392331e-01 4.23553447e-01] [7.83073293e-01 6.50670736e-01 4.45323353e-01] [2.16926707e-01 3.49329264e-01 5.54676647e-01] [8.37124829e-02 3.49959937e-01 2.66177182e-01] [9.16287517e-01 6.50040063e-01 7.33822818e-01] [3.98368345e-01 4.92665059e-01 2.31802456e-01] [6.01631655e-01 5.07334941e-01 7.68197544e-01] [9.56867730e-01 1.82069251e-01 2.65811210e-01] [4.31322700e-02 8.17930749e-01 7.34188790e-01] [6.79151828e-01 1.35257748e-01 3.02326393e-02] [3.20848172e-01 8.64742252e-01 9.69767361e-01] [6.00319973e-01 5.20474981e-02 3.02731266e-01] [3.99680027e-01 9.47952502e-01 6.97268734e-01] [9.57041144e-01 2.13001353e-01 5.97640673e-01] [4.29588562e-02 7.86998647e-01 4.02359327e-01]] cellpar = Cell([[5.6615077248966275, -0.16250690320833985, 0.5705394148836229], [-0.35561538723084746, 15.985064126209148, -0.2206260320322584], [1.6782155599182131, -2.5623296844114614, 7.697703907095583]]) forces = [[ 1.08668690e-09 1.09452405e-08 -4.02505874e-08] [-1.08668690e-09 -1.09452405e-08 4.02505874e-08] [-1.92579051e-08 -8.84385833e-08 7.32428379e-08] [ 1.92579051e-08 8.84385833e-08 -7.32428379e-08] [-1.19227726e-08 -7.29491989e-08 5.79988762e-08] [ 1.19227726e-08 7.29491989e-08 -5.79988762e-08] [ 2.70132783e-08 6.11396118e-09 -2.14709823e-08] [-2.70132783e-08 -6.11396118e-09 2.14709823e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.79025663e-08 2.25882751e-07 -7.97750615e-08] [ 4.79025663e-08 -2.25882751e-07 7.97750615e-08] [-9.82590519e-08 1.80744271e-07 -8.64594774e-08] [ 9.82590519e-08 -1.80744271e-07 8.64594774e-08] [ 1.20180099e-07 -9.08138808e-09 2.77167399e-08] [-1.20180099e-07 9.08138808e-09 -2.77167399e-08] [ 1.53488497e-07 8.64680584e-09 -6.56479803e-08] [-1.53488497e-07 -8.64680584e-09 6.56479803e-08] [-4.46602366e-08 -2.27922840e-07 -7.00341141e-08] [ 4.46602366e-08 2.27922840e-07 7.00341141e-08] [ 6.55799065e-08 2.37763534e-07 -1.75603647e-07] [-6.55799065e-08 -2.37763534e-07 1.75603647e-07] [ 1.24906547e-07 2.68771716e-07 6.34476340e-08] [-1.24906547e-07 -2.68771716e-07 -6.34476340e-08] [-6.72056709e-08 -1.28873289e-07 -2.80473376e-08] [ 6.72056709e-08 1.28873289e-07 2.80473376e-08] [ 1.01883003e-07 -4.42005656e-08 -3.70420415e-08] [-1.01883003e-07 4.42005656e-08 3.70420415e-08] [-2.24838556e-08 8.69674108e-08 -2.04046552e-08] [ 2.24838556e-08 -8.69674108e-08 2.04046552e-08]] stress = [ 9.37860149e-09 1.32066354e-08 9.70536130e-09 -1.44497640e-10 -5.02797359e-10 1.07139653e-10] energy per atom = -27.911091188093444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0